==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 14-MAY-09 3HGW . COMPND 2 MOLECULE: SALICYLATE BIOSYNTHESIS PROTEIN PCHB; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR Q.LUO,A.L.LAMB . 332 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16202.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 270 81.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 239 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 1 0 1 1 0 0 0 0 2 0 1 0 2 1 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 2 C K 0 0 128 0, 0.0 5,-0.1 0, 0.0 14,-0.0 0.000 360.0 360.0 360.0 149.1 -9.0 32.7 -18.5 2 3 C T > - 0 0 62 1,-0.1 4,-0.5 3,-0.0 3,-0.4 -0.286 360.0-104.7 -64.8 159.5 -6.5 30.8 -20.6 3 4 C P T >4 S+ 0 0 16 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.845 124.1 51.6 -54.8 -33.5 -3.3 29.4 -18.9 4 5 C E T 34 S+ 0 0 137 1,-0.2 113,-0.0 3,-0.0 0, 0.0 0.816 107.4 50.8 -73.6 -34.5 -1.3 32.2 -20.5 5 6 C D T 34 S+ 0 0 102 -3,-0.4 2,-0.3 6,-0.0 -1,-0.2 0.385 80.1 118.0 -86.7 1.2 -3.7 35.0 -19.3 6 7 C C << - 0 0 5 -3,-0.6 3,-0.1 -4,-0.5 -4,-0.0 -0.585 44.3-170.1 -72.0 128.6 -3.6 33.8 -15.7 7 8 C T - 0 0 109 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.444 63.0 -20.1 -98.8 -5.5 -2.1 36.6 -13.5 8 9 C G S >> S- 0 0 16 1,-0.1 4,-1.7 0, 0.0 3,-0.6 -0.975 85.0 -65.5 176.7-178.7 -1.8 34.5 -10.3 9 10 C L H 3> S+ 0 0 42 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.782 122.1 62.0 -64.1 -29.7 -2.8 31.4 -8.3 10 11 C A H 3> S+ 0 0 81 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.895 106.1 45.6 -63.6 -41.8 -6.4 32.7 -7.9 11 12 C D H <> S+ 0 0 21 -3,-0.6 4,-1.8 2,-0.2 -2,-0.2 0.894 112.6 52.0 -63.8 -43.0 -6.9 32.7 -11.7 12 13 C I H X S+ 0 0 5 -4,-1.7 4,-2.6 1,-0.2 -2,-0.2 0.927 109.9 48.4 -57.5 -48.3 -5.3 29.2 -11.9 13 14 C R H X S+ 0 0 72 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.829 105.8 57.1 -66.2 -35.7 -7.6 27.9 -9.2 14 15 C E H X S+ 0 0 126 -4,-1.7 4,-1.4 2,-0.2 -1,-0.2 0.952 113.1 41.2 -57.7 -49.6 -10.7 29.3 -10.9 15 16 C A H X S+ 0 0 14 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.912 114.7 50.1 -65.7 -46.6 -9.8 27.3 -14.1 16 17 C I H X S+ 0 0 10 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.855 108.4 52.7 -63.8 -37.4 -8.8 24.1 -12.3 17 18 C D H X S+ 0 0 39 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.859 111.4 47.7 -63.6 -37.1 -12.0 24.1 -10.2 18 19 C R H X S+ 0 0 125 -4,-1.4 4,-2.5 -5,-0.2 -2,-0.2 0.889 112.5 47.4 -70.5 -42.8 -14.0 24.3 -13.4 19 20 C I H X S+ 0 0 11 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.940 113.2 49.2 -63.2 -45.1 -12.1 21.6 -15.2 20 21 C D H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.813 111.7 47.7 -68.2 -33.8 -12.4 19.3 -12.2 21 22 C L H X S+ 0 0 28 -4,-1.6 4,-3.0 2,-0.2 -1,-0.2 0.901 110.2 53.0 -71.1 -44.1 -16.1 19.9 -11.9 22 23 C D H X S+ 0 0 61 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.919 110.3 49.2 -49.9 -47.0 -16.5 19.2 -15.6 23 24 C I H X S+ 0 0 4 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.931 112.0 46.6 -62.2 -48.1 -14.6 16.0 -15.0 24 25 C V H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.888 113.5 49.6 -60.5 -41.7 -16.8 15.0 -12.1 25 26 C Q H X S+ 0 0 56 -4,-3.0 4,-2.4 2,-0.2 -2,-0.2 0.900 110.4 49.6 -64.9 -40.9 -20.0 15.9 -14.1 26 27 C A H X S+ 0 0 4 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.881 109.9 52.0 -62.8 -39.8 -18.7 13.8 -17.1 27 28 C L H X S+ 0 0 0 -4,-2.2 4,-1.3 2,-0.2 -2,-0.2 0.846 108.5 51.7 -64.2 -35.6 -18.1 10.9 -14.7 28 29 C G H X S+ 0 0 4 -4,-1.8 4,-1.3 2,-0.2 3,-0.2 0.925 111.6 45.0 -65.2 -48.3 -21.7 11.3 -13.4 29 30 C R H X S+ 0 0 118 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.848 107.7 60.7 -60.1 -38.4 -23.1 11.2 -17.0 30 31 C R H X S+ 0 0 6 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.856 103.0 50.6 -58.4 -38.0 -20.8 8.2 -17.6 31 32 C M H X S+ 0 0 7 -4,-1.3 4,-2.7 -3,-0.2 -1,-0.2 0.855 104.3 57.6 -68.1 -36.3 -22.5 6.3 -14.9 32 33 C D H X S+ 0 0 86 -4,-1.3 4,-2.1 2,-0.2 -2,-0.2 0.900 109.6 45.0 -61.6 -40.0 -26.0 7.1 -16.4 33 34 C Y H X S+ 0 0 30 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.918 111.4 51.6 -68.3 -46.6 -24.9 5.4 -19.6 34 35 C V H X S+ 0 0 13 -4,-2.0 4,-0.8 1,-0.2 -2,-0.2 0.910 112.9 46.3 -55.3 -45.6 -23.3 2.4 -17.8 35 36 C K H >< S+ 0 0 51 -4,-2.7 3,-0.7 1,-0.2 -1,-0.2 0.890 108.6 55.9 -63.3 -41.1 -26.6 1.9 -15.9 36 37 C A H 3< S+ 0 0 43 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.825 100.4 59.4 -59.0 -34.1 -28.5 2.4 -19.2 37 38 C A H 3< 0 0 25 -4,-1.9 -1,-0.2 1,-0.1 -2,-0.2 0.807 360.0 360.0 -63.8 -30.9 -26.5 -0.5 -20.7 38 39 C S << 0 0 60 -4,-0.8 -2,-0.2 -3,-0.7 -3,-0.1 0.987 360.0 360.0 -70.5 360.0 -27.9 -2.7 -17.9 39 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 40 54 C V >> 0 0 54 0, 0.0 4,-2.7 0, 0.0 3,-0.7 0.000 360.0 360.0 360.0 -49.2 -10.6 -3.3 -20.4 41 55 C A T 34 + 0 0 91 1,-0.3 0, 0.0 2,-0.2 0, 0.0 0.777 360.0 43.2 -56.1 -31.1 -7.9 -4.7 -22.8 42 56 C A T 34 S+ 0 0 87 2,-0.1 4,-0.4 1,-0.1 -1,-0.3 0.671 116.9 46.8 -85.4 -21.0 -9.8 -3.2 -25.7 43 57 C M T <> S+ 0 0 49 -3,-0.7 4,-1.4 2,-0.1 -2,-0.2 0.789 102.6 60.1 -93.1 -33.0 -10.5 0.1 -23.9 44 58 C L H X S+ 0 0 29 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.862 97.2 55.4 -70.7 -41.0 -7.1 1.0 -22.5 45 59 C P H > S+ 0 0 77 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.887 109.0 51.3 -59.4 -37.6 -5.0 1.2 -25.7 46 60 C E H > S+ 0 0 54 -4,-0.4 4,-1.9 2,-0.2 -2,-0.2 0.933 113.4 43.6 -57.2 -50.1 -7.6 3.8 -27.0 47 61 C R H X S+ 0 0 0 -4,-1.4 4,-1.7 1,-0.2 -1,-0.2 0.789 110.0 55.1 -72.8 -30.9 -7.3 5.9 -23.9 48 62 C A H X S+ 0 0 11 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.844 108.0 50.9 -68.0 -36.8 -3.5 5.6 -23.7 49 63 C R H X S+ 0 0 154 -4,-1.7 4,-2.3 -5,-0.2 -2,-0.2 0.921 109.0 49.9 -65.3 -46.4 -3.4 7.0 -27.3 50 64 C W H X S+ 0 0 26 -4,-1.9 4,-1.2 2,-0.2 -2,-0.2 0.853 108.9 54.1 -57.7 -39.4 -5.7 9.9 -26.3 51 65 C A H ><>S+ 0 0 0 -4,-1.7 5,-2.7 2,-0.2 3,-0.8 0.962 110.1 44.7 -59.2 -56.5 -3.3 10.6 -23.3 52 66 C E H ><5S+ 0 0 148 -4,-2.0 3,-1.5 1,-0.3 -2,-0.2 0.869 111.0 55.1 -52.1 -44.1 -0.2 10.8 -25.5 53 67 C E H 3<5S+ 0 0 136 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.774 109.5 48.0 -63.4 -28.3 -2.2 13.0 -28.0 54 68 C N T <<5S- 0 0 42 -4,-1.2 -1,-0.3 -3,-0.8 -2,-0.2 0.201 122.2-103.4-101.1 13.1 -3.0 15.4 -25.1 55 69 C G T < 5S+ 0 0 61 -3,-1.5 2,-0.3 1,-0.3 -3,-0.2 0.698 79.7 129.1 77.0 22.5 0.6 15.6 -23.8 56 70 C L S - 0 0 70 -2,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.463 33.4-149.2 -59.1 118.0 1.8 10.2 -19.6 58 72 C A H > S+ 0 0 14 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.944 91.7 50.5 -59.7 -53.6 -0.0 7.3 -21.2 59 73 C P H > S+ 0 0 61 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.851 110.4 50.2 -57.8 -38.0 0.6 4.7 -18.3 60 74 C F H > S+ 0 0 7 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.925 112.6 46.6 -60.1 -45.9 -0.6 7.2 -15.6 61 75 C V H X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.826 109.4 54.5 -69.5 -32.2 -3.8 7.9 -17.6 62 76 C E H X S+ 0 0 65 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.830 106.2 53.2 -64.1 -37.3 -4.3 4.1 -18.2 63 77 C G H X S+ 0 0 1 -4,-1.6 4,-1.9 -5,-0.2 -2,-0.2 0.907 108.0 49.9 -63.0 -43.8 -4.1 3.7 -14.4 64 78 C L H X S+ 0 0 5 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.904 115.0 43.7 -60.9 -42.8 -6.8 6.4 -14.0 65 79 C F H X S+ 0 0 1 -4,-2.1 4,-3.2 2,-0.2 5,-0.3 0.824 109.0 54.2 -77.8 -31.0 -9.0 4.5 -16.6 66 80 C A H X S+ 0 0 6 -4,-2.6 4,-2.3 2,-0.2 5,-0.2 0.935 111.7 48.7 -62.0 -44.0 -8.4 1.0 -15.2 67 81 C Q H X S+ 0 0 1 -4,-1.9 4,-1.8 179,-0.2 -2,-0.2 0.924 116.2 42.3 -56.4 -51.2 -9.6 2.4 -11.9 68 82 C I H X S+ 0 0 4 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.951 113.9 49.4 -62.2 -54.3 -12.6 4.0 -13.5 69 83 C I H X S+ 0 0 7 -4,-3.2 4,-2.3 1,-0.2 -2,-0.2 0.901 112.8 47.6 -59.7 -44.0 -13.6 1.1 -15.7 70 84 C H H X S+ 0 0 9 -4,-2.3 4,-2.4 -5,-0.3 -1,-0.2 0.887 111.6 50.5 -63.1 -40.4 -13.4 -1.4 -12.9 71 85 C W H X S+ 0 0 16 -4,-1.8 4,-2.2 -5,-0.2 -2,-0.2 0.953 114.0 44.4 -59.3 -49.9 -15.4 0.8 -10.5 72 86 C Y H X S+ 0 0 3 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.832 111.9 53.1 -68.2 -34.7 -18.2 1.3 -13.1 73 87 C T H X S+ 0 0 52 -4,-2.3 4,-1.8 -5,-0.3 -1,-0.2 0.942 111.3 45.9 -60.4 -50.0 -18.1 -2.5 -14.0 74 88 C A H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.844 112.4 51.6 -63.8 -35.7 -18.6 -3.4 -10.4 75 89 C E H X S+ 0 0 33 -4,-2.2 4,-3.2 2,-0.2 -1,-0.2 0.877 105.2 55.2 -67.4 -40.5 -21.4 -0.8 -10.0 76 90 C Q H X S+ 0 0 63 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.896 108.5 49.1 -57.9 -42.5 -23.2 -2.2 -13.1 77 91 C I H X S+ 0 0 35 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.922 113.8 45.5 -62.7 -45.8 -23.2 -5.6 -11.4 78 92 C K H X S+ 0 0 44 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.915 113.3 50.6 -60.2 -45.5 -24.6 -4.0 -8.2 79 93 C Y H X S+ 0 0 73 -4,-3.2 4,-1.6 2,-0.2 -2,-0.2 0.880 107.7 52.9 -63.3 -42.7 -27.1 -2.0 -10.2 80 94 C W H < S+ 0 0 186 -4,-2.5 3,-0.3 2,-0.2 -1,-0.2 0.936 111.8 44.8 -57.6 -51.7 -28.3 -5.1 -12.1 81 95 C R H < S+ 0 0 164 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.868 113.0 52.3 -59.8 -39.6 -28.9 -7.0 -8.8 82 96 C Q H < 0 0 139 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.776 360.0 360.0 -66.2 -29.7 -30.6 -4.0 -7.3 83 97 C T < 0 0 115 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.294 360.0 360.0-110.3 360.0 -32.9 -3.7 -10.4 84 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 85 2 D K 0 0 144 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.4 -27.8 10.7 -27.6 86 3 D T > - 0 0 56 1,-0.1 4,-0.9 -53,-0.0 3,-0.4 -0.445 360.0-105.2 -76.2 157.3 -29.1 10.7 -24.0 87 4 D P T 4 S+ 0 0 24 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.850 122.8 50.1 -51.6 -39.4 -28.9 7.4 -22.0 88 5 D E T 4 S+ 0 0 148 1,-0.2 -55,-0.0 3,-0.0 0, 0.0 0.838 109.5 51.1 -66.7 -37.4 -32.8 7.0 -22.4 89 6 D D T 4 S+ 0 0 106 -3,-0.4 -1,-0.2 2,-0.0 2,-0.2 0.556 83.1 113.7 -79.5 -10.9 -32.6 7.6 -26.1 90 7 D C < - 0 0 21 -4,-0.9 3,-0.1 -3,-0.5 4,-0.0 -0.454 50.7-162.7 -67.5 132.7 -29.8 4.9 -26.6 91 8 D T - 0 0 120 -2,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.600 63.0 -16.6 -95.7 -16.8 -31.2 2.0 -28.6 92 9 D G S > S- 0 0 30 1,-0.0 4,-1.2 0, 0.0 3,-0.2 -0.937 83.2 -70.5-168.6-174.2 -28.5 -0.6 -27.8 93 10 D L H > S+ 0 0 101 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.830 119.0 65.6 -64.3 -35.0 -25.0 -1.2 -26.4 94 11 D A H > S+ 0 0 56 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.914 101.8 47.7 -55.0 -49.8 -23.4 0.4 -29.4 95 12 D D H > S+ 0 0 40 -3,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.892 114.9 46.8 -54.1 -44.8 -24.8 3.8 -28.6 96 13 D I H X S+ 0 0 9 -4,-1.2 4,-2.3 2,-0.2 -2,-0.2 0.902 110.8 50.4 -69.4 -43.3 -23.7 3.5 -25.0 97 14 D R H X S+ 0 0 154 -4,-3.0 4,-1.6 1,-0.2 -1,-0.2 0.862 113.7 45.5 -64.5 -38.8 -20.2 2.3 -25.8 98 15 D E H X S+ 0 0 118 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.866 111.3 51.9 -73.4 -37.4 -19.6 5.1 -28.2 99 16 D A H X S+ 0 0 19 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.898 108.5 52.1 -61.7 -41.3 -21.0 7.7 -25.8 100 17 D I H X S+ 0 0 17 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.876 107.6 52.2 -63.2 -42.0 -18.6 6.4 -23.1 101 18 D D H X S+ 0 0 24 -4,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.915 110.7 47.6 -53.7 -49.6 -15.7 6.8 -25.5 102 19 D R H X S+ 0 0 112 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.868 114.4 46.3 -63.3 -39.3 -16.7 10.5 -26.2 103 20 D I H X S+ 0 0 10 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.896 113.7 49.0 -66.9 -44.0 -17.1 11.1 -22.4 104 21 D D H X S+ 0 0 0 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.869 111.3 49.2 -65.5 -38.3 -13.7 9.4 -21.7 105 22 D L H X S+ 0 0 28 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.896 108.0 55.1 -66.7 -40.5 -12.1 11.4 -24.5 106 23 D D H X S+ 0 0 58 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.886 108.1 49.3 -55.1 -42.2 -13.6 14.6 -22.9 107 24 D I H X S+ 0 0 6 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.885 110.8 48.5 -67.3 -41.3 -12.0 13.7 -19.6 108 25 D V H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.930 112.7 48.5 -63.2 -45.3 -8.6 13.1 -21.2 109 26 D Q H X S+ 0 0 52 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.898 112.0 49.0 -62.9 -43.1 -8.8 16.4 -23.0 110 27 D A H X S+ 0 0 4 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.894 110.3 51.3 -59.0 -44.3 -9.9 18.2 -19.8 111 28 D L H X S+ 0 0 2 -4,-2.5 4,-1.3 1,-0.2 -2,-0.2 0.808 108.2 53.0 -63.1 -31.5 -6.9 16.5 -18.0 112 29 D G H X S+ 0 0 6 -4,-1.9 4,-1.2 2,-0.2 -2,-0.2 0.888 110.6 45.6 -69.0 -41.2 -4.6 17.8 -20.8 113 30 D R H X S+ 0 0 120 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4,-2.5 2,-0.2 -2,-0.2 0.895 110.3 50.9 -66.8 -41.6 -10.9 -8.9 6.7 198 18 A D H X S+ 0 0 10 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.944 112.6 46.3 -56.8 -50.5 -9.9 -6.0 9.1 199 19 A R H X S+ 0 0 116 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.878 113.8 48.3 -60.5 -41.2 -6.7 -7.8 9.9 200 20 A I H X S+ 0 0 14 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.901 110.8 50.4 -65.7 -41.5 -5.9 -8.6 6.2 201 21 A D H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.870 110.3 49.9 -67.3 -38.6 -6.6 -5.0 5.2 202 22 A L H X S+ 0 0 28 -4,-2.1 4,-3.1 2,-0.2 5,-0.3 0.906 106.5 55.4 -63.6 -45.0 -4.3 -3.7 8.0 203 23 A D H X S+ 0 0 72 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.913 109.5 48.9 -49.5 -45.8 -1.6 -6.1 6.8 204 24 A I H X S+ 0 0 7 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.911 111.1 47.9 -62.8 -47.3 -2.0 -4.4 3.3 205 25 A V H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.935 113.7 47.0 -58.9 -48.6 -1.8 -0.9 4.7 206 26 A Q H X S+ 0 0 55 -4,-3.1 4,-2.2 2,-0.2 -2,-0.2 0.840 111.3 52.2 -63.1 -35.6 1.3 -1.7 6.8 207 27 A A H X S+ 0 0 3 -4,-2.1 4,-2.4 -5,-0.3 -1,-0.2 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H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.926 113.8 47.7 -61.2 -46.5 -1.6 -9.9 -3.8 280 26 B Q H X S+ 0 0 88 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.869 110.9 51.8 -62.1 -39.3 -1.7 -13.0 -1.5 281 27 B A H X S+ 0 0 15 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.903 109.9 49.3 -61.4 -43.8 -3.5 -10.9 1.2 282 28 B L H X S+ 0 0 3 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.837 109.0 53.1 -63.9 -36.7 -6.1 -9.9 -1.5 283 29 B G H X S+ 0 0 3 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.932 111.4 44.8 -61.0 -50.0 -6.5 -13.6 -2.5 284 30 B R H X S+ 0 0 177 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.887 108.9 57.9 -60.4 -42.0 -7.1 -14.6 1.2 285 31 B R H X S+ 0 0 5 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.893 105.2 50.4 -54.8 -44.5 -9.5 -11.6 1.5 286 32 B M H X S+ 0 0 9 -4,-1.8 4,-2.9 2,-0.2 5,-0.2 0.898 106.1 54.7 -63.0 -43.6 -11.6 -13.0 -1.4 287 33 B D H X S+ 0 0 81 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.912 110.8 47.2 -53.0 -44.1 -11.7 -16.5 0.3 288 34 B Y H X S+ 0 0 29 -4,-2.1 4,-1.1 2,-0.2 -2,-0.2 0.920 111.2 49.6 -64.7 -45.8 -13.1 -14.7 3.4 289 35 B V H >< S+ 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108.5 51.7 -65.7 -40.2 -6.6 6.1 10.1 310 64 B W H X S+ 0 0 27 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.902 108.7 52.2 -60.1 -42.8 -4.3 3.1 9.4 311 65 B A H <>S+ 0 0 0 -4,-2.0 5,-3.4 2,-0.2 3,-0.4 0.928 111.0 45.4 -57.6 -50.4 -2.9 4.9 6.4 312 66 B E H ><5S+ 0 0 150 -4,-2.1 3,-1.7 1,-0.2 -1,-0.2 0.900 110.6 54.6 -61.9 -41.6 -2.0 8.0 8.5 313 67 B E H 3<5S+ 0 0 134 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.763 110.6 47.1 -61.4 -30.2 -0.6 5.8 11.2 314 68 B N T 3<5S- 0 0 49 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.158 122.2-105.0-101.0 16.8 1.7 4.2 8.6 315 69 B G T < 5S+ 0 0 69 -3,-1.7 2,-0.3 1,-0.2 -3,-0.2 0.740 79.1 129.2 69.2 25.6 2.8 7.5 7.1 316 70 B L < - 0 0 13 -5,-3.4 2,-0.4 -6,-0.2 -1,-0.2 -0.780 69.6 -91.1-111.7 156.6 0.6 7.2 4.0 317 71 B D > - 0 0 59 -2,-0.3 4,-2.2 1,-0.1 5,-0.3 -0.498 32.3-153.8 -64.3 119.9 -1.9 9.5 2.3 318 72 B A H > S+ 0 0 19 -2,-0.4 4,-3.1 2,-0.2 5,-0.3 0.929 90.2 51.0 -65.8 -49.8 -5.3 8.8 3.8 319 73 B P H > S+ 0 0 27 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.900 114.2 46.2 -53.4 -45.1 -7.5 9.9 0.8 320 74 B F H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.956 117.5 40.2 -58.9 -58.5 -5.4 7.8 -1.6 321 75 B V H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 5,-0.2 0.886 114.3 53.7 -63.3 -40.3 -5.3 4.6 0.5 322 76 B E H X S+ 0 0 43 -4,-3.1 4,-2.3 -5,-0.3 -1,-0.2 0.871 107.5 52.5 -62.2 -36.4 -9.0 5.1 1.4 323 77 B G H X S+ 0 0 0 -4,-1.7 4,-2.0 -5,-0.3 -2,-0.2 0.861 106.6 52.6 -65.2 -39.5 -9.7 5.3 -2.3 324 78 B L H X S+ 0 0 5 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.925 111.7 46.0 -60.5 -45.6 -7.9 2.0 -2.9 325 79 B F H X S+ 0 0 1 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.856 107.6 56.4 -69.7 -34.0 -10.0 0.3 -0.2 326 80 B A H X S+ 0 0 4 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.936 110.3 46.4 -56.4 -46.3 -13.2 1.8 -1.5 327 81 B Q H X S+ 0 0 6 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.862 113.7 48.9 -63.8 -38.7 -12.4 0.2 -4.9 328 82 B I H X S+ 0 0 6 -4,-1.8 4,-2.7 2,-0.2 5,-0.2 0.942 113.7 43.5 -69.0 -49.9 -11.5 -3.1 -3.2 329 83 B I H X S+ 0 0 17 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.947 116.8 48.8 -59.4 -50.5 -14.7 -3.3 -1.1 330 84 B H H X S+ 0 0 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